NP-MRD: Showing NP-Card for 1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one (NP0194087)

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Record Information

Version

2.0

Created at

2022-09-04 11:40:46 UTC

Updated at

2022-09-04 11:40:47 UTC

NP-MRD ID

NP0194087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one

Description

1-[3-({3-[(3-Acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl}methyl)-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. 1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one is found in Agrimonia pilosa. 1-[3-({3-[(3-Acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl}methyl)-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251503362D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004251503362D          

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    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  2  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 43  2  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  0  0  0  0
 27 45  2  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)C1=C(O)C(CC2=C(O)C(C)=C(OC)C(C(C)=O)=C2O)=C(O)C(CC2=C(O)C(C)=C(OC)C(C(=O)CCC)=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O12/c1-8-10-21(36)24-30(42)19(12-17-26(38)14(3)33(45-6)23(16(5)35)29(17)41)28(40)20(31(24)43)13-18-27(39)15(4)34(46-7)25(32(18)44)22(37)11-9-2/h38-44H,8-13H2,1-7H3

> <INCHI_KEY>
CIVCQBPNDDPMAT-UHFFFAOYSA-N

> <FORMULA>
C34H40O12

> <MOLECULAR_WEIGHT>
640.682

> <EXACT_MASS>
640.251976728

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.44505840270223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
8.306528445666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
7.178748647934121

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5146154394252624

> <JCHEM_PKA_STRONGEST_BASIC>
-5.388707427523294

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
172.07170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.041  -1.673   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.136  -7.861   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   45                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   11   24                                                  
CONECT   24   23                                                            
CONECT   25    9   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   45                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   43                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   37   29   44                                                  
CONECT   44   43                                                            
CONECT   45   27    6   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₀O₁₂

Average Mass

640.6820 Da

Monoisotopic Mass

640.25198 Da

IUPAC Name

1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one

Traditional Name

1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one

CAS Registry Number

Not Available

SMILES

CCCC(=O)C1=C(O)C(CC2=C(O)C(C)=C(OC)C(C(C)=O)=C2O)=C(O)C(CC2=C(O)C(C)=C(OC)C(C(=O)CCC)=C2O)=C1O

InChI Identifier

InChI=1S/C34H40O12/c1-8-10-21(36)24-30(42)19(12-17-26(38)14(3)33(45-6)23(16(5)35)29(17)41)28(40)20(31(24)43)13-18-27(39)15(4)34(46-7)25(32(18)44)22(37)11-9-2/h38-44H,8-13H2,1-7H3

InChI Key

CIVCQBPNDDPMAT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agrimonia pilosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Bis-desmethoxycurcumin
Alkyl-phenylketone
Diphenylmethane
Acylphloroglucinol derivative
Butyrophenone
Methoxyphenol
Acetophenone
Benzenetriol
Phenylketone
Phloroglucinol derivative
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Aryl alkyl ketone
O-cresol
P-cresol
Phenol ether
Aryl ketone
Resorcinol
Alkyl aryl ether
Phenol
Toluene
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Ether
Polyol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.99	ALOGPS
logP	8.31	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	6.51	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.28 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	172.07 m³·mol⁻¹	ChemAxon
Polarizability	65.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

5316827

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References

General References

LOTUS database [Link]

Showing NP-Card for 1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one (NP0194087)

MOL for NP0194087 (1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one)

3D MOL for NP0194087 (1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one)

3D SDF for NP0194087 (1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one)

3D-SDF for NP0194087 (1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one)

PDB for NP0194087 (1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one)

3D PDB for NP0194087 (1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one)

SMILES for NP0194087 (1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one)

INCHI for NP0194087 (1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one)

Structure for NP0194087 (1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one)

3D Structure for NP0194087 (1-{3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}butan-1-one)